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PUBCHEM-ZINC00338905

 MMsINC code: MMs02658650
Type: Neutral
Formula: C13H13NO2
SMILES:   O(C)c1ccc(NOc2ccccc2)cc1
InChI:   InChI=1/C13H13NO2/c1-15-12-9-7-11(8-10-12)14-16-13-5-3-2-4-6-13/h2-10,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.00679  SlogP: 3.1011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588489  Sterimol/B1: 2.30559  Sterimol/B2: 3.62202  Sterimol/B3: 3.62342
  Sterimol/B4: 4.98718  Sterimol/L: 16.0951 
 
 Surface and Volume Properties
  Accessible surface: 461.928  Positive charged surface: 293.792  Negative charged surface: 168.136  Volume: 219.5
  Hydrophobic surface: 437.19  Hydrophilic surface: 24.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.